ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate

C29H46N4O7 — CID 10393078

IUPACethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate
SMILESCCOC(=O)CN1C(=O)[C@@H](N[C@@H](CCCCN(CCN)C(=O)OC(C)(C)C)C(=O)OCC)CCc2ccccc21
InChIInChI=1S/C29H46N4O7/c1-6-38-25(34)20-33-24-14-9-8-12-21(24)15-16-22(26(33)35)31-23(27(36)39-7-2)13-10-11-18-32(19-17-30)28(37)40-29(3,4)5/h8-9,12,14,22-23,31H,6-7,10-11,13,15-20,30H2,1-5H3/t22-,23-/m0/s1
InChIKeyATCQEJUXQUGKJF-GOTSBHOMSA-N
MW562.71 g/mol
LogP2.78
Rot. Bonds14

About ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate

ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate (PubChem CID 10393078) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate
PubChem CID10393078
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Nameethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate
SMILESCCOC(=O)CN1C(=O)[C@@H](N[C@@H](CCCCN(CCN)C(=O)OC(C)(C)C)C(=O)OCC)CCc2ccccc21
InChIInChI=1S/C29H46N4O7/c1-6-38-25(34)20-33-24-14-9-8-12-21(24)15-16-22(26(33)35)31-23(27(36)39-7-2)13-10-11-18-32(19-17-30)28(37)40-29(3,4)5/h8-9,12,14,22-23,31H,6-7,10-11,13,15-20,30H2,1-5H3/t22-,23-/m0/s1
InChIKeyATCQEJUXQUGKJF-GOTSBHOMSA-N
XLogP2.78
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate?
The IUPAC name of ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate (CID 10393078) is ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate?
The canonical SMILES for ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate is CCOC(=O)CN1C(=O)[C@@H](N[C@@H](CCCCN(CCN)C(=O)OC(C)(C)C)C(=O)OCC)CCc2ccccc21.
What is the InChIKey of ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate?
The InChIKey is ATCQEJUXQUGKJF-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-6-38-25(34)20-33-24-14-9-8-12-21(24)15-16-22(26(33)35)31-23(27(36)39-7-2)13-10-11-18-32(19-17-30)28(37)40-29(3,4)5/h8-9,12,14,22-23,31H,6-7,10-11,13,15-20,30H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate?
ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate has a molecular weight of 562.71 g/mol, XLogP of 2.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(3S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoate is sourced from PubChem (CID 10393078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).